3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1-piperidin-1-ylcyclohexyl)methyl]propanamide

C22H32N4O3S — CID 135890538

IUPAC3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1-piperidin-1-ylcyclohexyl)methyl]propanamide
SMILESO=C(CC/N=C1\NS(=O)(=O)c2ccccc21)NCC1(N2CCCCC2)CCCCC1
InChIInChI=1S/C22H32N4O3S/c27-20(11-14-23-21-18-9-3-4-10-19(18)30(28,29)25-21)24-17-22(12-5-1-6-13-22)26-15-7-2-8-16-26/h3-4,9-10H,1-2,5-8,11-17H2,(H,23,25)(H,24,27)
InChIKeyWCHSHOFXRWTREB-UHFFFAOYSA-N
MW432.59 g/mol
LogP2.42
Rot. Bonds6

About 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1-piperidin-1-ylcyclohexyl)methyl]propanamide

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1-piperidin-1-ylcyclohexyl)methyl]propanamide (PubChem CID 135890538) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1-piperidin-1-ylcyclohexyl)methyl]propanamide.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1-piperidin-1-ylcyclohexyl)methyl]propanamide
PubChem CID135890538
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1-piperidin-1-ylcyclohexyl)methyl]propanamide
SMILESO=C(CC/N=C1\NS(=O)(=O)c2ccccc21)NCC1(N2CCCCC2)CCCCC1
InChIInChI=1S/C22H32N4O3S/c27-20(11-14-23-21-18-9-3-4-10-19(18)30(28,29)25-21)24-17-22(12-5-1-6-13-22)26-15-7-2-8-16-26/h3-4,9-10H,1-2,5-8,11-17H2,(H,23,25)(H,24,27)
InChIKeyWCHSHOFXRWTREB-UHFFFAOYSA-N
XLogP2.42
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1-piperidin-1-ylcyclohexyl)methyl]propanamide?
The IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1-piperidin-1-ylcyclohexyl)methyl]propanamide (CID 135890538) is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1-piperidin-1-ylcyclohexyl)methyl]propanamide.
What is the SMILES notation for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1-piperidin-1-ylcyclohexyl)methyl]propanamide?
The canonical SMILES for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1-piperidin-1-ylcyclohexyl)methyl]propanamide is O=C(CC/N=C1\NS(=O)(=O)c2ccccc21)NCC1(N2CCCCC2)CCCCC1.
What is the InChIKey of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1-piperidin-1-ylcyclohexyl)methyl]propanamide?
The InChIKey is WCHSHOFXRWTREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S/c27-20(11-14-23-21-18-9-3-4-10-19(18)30(28,29)25-21)24-17-22(12-5-1-6-13-22)26-15-7-2-8-16-26/h3-4,9-10H,1-2,5-8,11-17H2,(H,23,25)(H,24,27).
What are the key properties of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1-piperidin-1-ylcyclohexyl)methyl]propanamide?
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1-piperidin-1-ylcyclohexyl)methyl]propanamide has a molecular weight of 432.59 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1-piperidin-1-ylcyclohexyl)methyl]propanamide is sourced from PubChem (CID 135890538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).